Crystallography Open Database

Information card for entry 4089171

Preview

Coordinates	4089171.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H33 Mn N2 O Si
Calculated formula	C32 H33 Mn N2 O Si
SMILES	C(#[O])[MnH]12345(=C6N(C=CN6CC[c]61[cH]5[cH]4[cH]3[cH]26)c1c(cc(cc1C)C)C)[SiH](c1ccccc1)c1ccccc1
Title of publication	Half-Sandwich Manganese Complexes Bearing Cp Tethered N-Heterocyclic Carbene Ligands: Synthesis and Mechanistic Insights into the Catalytic Ketone Hydrosilylation
Authors of publication	Valyaev, Dmitry A.; Wei, Duo; Elangovan, Saravanakumar; Cavailles, Matthieu; Dorcet, Vincent; Sortais, Jean-Baptiste; Darcel, Christophe; Lugan, Noël
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	24
Pages of publication	4090
a	11.8276 ± 0.0005 Å
b	17.7797 ± 0.0007 Å
c	28.1804 ± 0.0017 Å
α	90°
β	97.803 ± 0.005°
γ	90°
Cell volume	5871.2 ± 0.5 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0364
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.0828
Goodness-of-fit parameter for all reflections included in the refinement	1.114
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238013 (current)	2019-11-24	cif/ Adding structures of 4089169, 4089170, 4089171 via cif-deposit CGI script.	4089171.cif